Mass: 40.078 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Ca
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Experimental details
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Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Type
1
1
1
3D HNCO (NH coupled)
1
2
1
3D HNCO (COCA coupled)
1
3
1
CBCA(CO)NH (QuantitativeJ)
1
4
1
HN(CO)CA (COHA coupled)
1
5
1
3D TROSY-HNCO (Quantitative J)
1
6
1
3D 13C-separated NOESY
NMR details
Text: A total of five sets of dipolar couplings are measured, including the one-bond NH, CAHA, C'CA, and NC' couplings, and the two-bond C'HA couplings. Additionally, the sidechain CBHB dipolar ...Text: A total of five sets of dipolar couplings are measured, including the one-bond NH, CAHA, C'CA, and NC' couplings, and the two-bond C'HA couplings. Additionally, the sidechain CBHB dipolar couplings are measured to assign chi-1 rotamers for locked sidechains.
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M
Radiation wavelength
Relative weight: 1
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Bruker AVANCE
Bruker
AVANCE
500
1
Bruker AVANCE
Bruker
AVANCE
600
2
Bruker AVANCE
Bruker
AVANCE
750
3
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Processing
NMR software
Name
Version
Developer
Classification
X-PLOR
3.851
Brunger
refinement
NMRPipe
2
Delaglio
processing
Refinement
Method: simulated annealing / Software ordinal: 1 Details: This structure is determined mainly by residual dipolar couplings measured in A liquid crystalline Pf1 medium. The structure calculation scheme, described in the paper, is based on the idea ...Details: This structure is determined mainly by residual dipolar couplings measured in A liquid crystalline Pf1 medium. The structure calculation scheme, described in the paper, is based on the idea of refining existing structural models against dipolar couplings to derive thecorrect structure. Here a total of 323 backbone dipolar couplings are used to refine the backbone structure. Additionally, 38 sidechain dipolar couplings and 85 3-bond J couplings are used to determine the sidechain chi1 and chi2 rotamers as well as the presence of rotameric averaging. A total of three structures (model 1-3) were calculated starting from the 1. A crystal structure of Ca-calmodulin (PDB entry 1EXR), the NMR structure of apo-calmodulin (1F70), and the crystal structure of Ca-ligated parvalbumin (1CDP). The convergence of refinement is indicated by the small average RMSD between the three calculated structures and the average coordinates (0.28 A for backbone and 0.87 for all heavy atoms). During the three-stage simulated annealing described in the paper, restraints are included for most previously established hydrogen bonds, but have only minute effects (< 0.3 A) on the final structure.
NMR representative
Selection criteria: lowest dipolar energy
NMR ensemble
Conformer selection criteria: structure with lowest dipolar energy Conformers calculated total number: 3 / Conformers submitted total number: 3
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